Wall clock time and date at job start Fri Jan 17 2020 01:30:30 AMSOL-version 7.1 by G. D. Hawkins, D. J. Giesen, G. C. Lynch, C. C. Chambers, I. Rossi, J. W. Storer, J. Li, J. D. Thompson, P. Winget, B. J. Lynch, D. Rinaldi, D. A. Liotard, C. J. Cramer, and D. G. Truhlar Copyright 2004 by Regents of the University of Minnesota. All rights reserved. Notice: recipients of this code are asked to comply with the user agreement in Section 1 of the documentation file. ******************************************************************************* * 1SCF - SCF CALCULATION WITHOUT GEOMETRY OPTIMIZATION * - USE EF ROUTINE FOR MINIMUM SEARCH (DEFAULT) * GEO-OK - OVERRIDE INTERATOMIC DISTANCE CHECK * TLIMIT= - A TIME OF 15. SECONDS REQUESTED * CHARGE - CHARGE ON SYSTEM= 0 * AM1 - THE AM1 HAMILTONIAN TO BE USED * DEV - DEVELOPER OPTIONS ARE ALLOWED * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS USER-SPECIFIED * DIELEC - THE SOLVENT DIELECTRIC CONSTANT IS 2.06 * IOFR - THE SOLVENT INDEX OF REFRACTION IS 1.4345 * ALPHA - THE SOLVENT ALPHA IS 0.00 * BETA - THE SOLVENT BETA IS 0.00 * GAMMA - THE SOLVENT MACROSCOPIC SURFACE TENSION IS * 38.93 CAL MOL^-1 ANGSTROM^-2 * FACARB - THE FRACTION OF AROMATIC CARBONS IS 0.00 * FEHALO - THE FRACTION OF ELECTRONEGATIVE HALOGENS IS 0.00 ******************************************************************************* Atom NO. Chemical Bond length Bond angle Dihedral angle number (k) symbol (angstroms) (degrees) (degrees) (I) NA:I NB:NA:I NC:NB:NA:I NA NB NC 1 1 O 2 2 C 1.21924 * 1 3 3 O 1.21919 * 120.00021 * 2 1 4 4 C 1.50706 * 119.99602 * 179.72793 * 2 1 3 5 5 C 1.54790 * 113.44432 * 358.54644 * 4 2 1 6 6 O 1.43296 * 107.19845 * 214.10682 * 5 4 2 7 7 C 1.44020 * 109.52416 * 358.20709 * 6 5 4 8 8 C 1.52998 * 112.36932 * 149.08348 * 7 6 5 9 9 N 1.46896 * 109.47261 * 66.45216 * 8 7 6 10 10 H 1.00904 * 109.47279 * 300.00425 * 9 8 7 11 11 H 1.00901 * 109.47373 * 60.00485 * 9 8 7 12 12 C 1.46905 * 109.47244 * 180.02562 * 9 8 7 13 13 C 1.50695 * 109.46926 * 180.02562 * 12 9 8 14 14 C 1.38371 * 119.87714 * 269.72109 * 13 12 9 15 15 C 1.37982 * 120.12242 * 179.76895 * 14 13 12 16 16 C 1.39392 * 119.87278 * 0.53330 * 15 14 13 17 Xx 1.57001 * 120.11820 * 179.70214 * 16 15 14 18 17 O 1.41999 * 119.99609 * 180.02562 * 17 16 15 19 18 O 1.42001 * 119.99848 * 0.02562 * 17 16 15 20 19 C 1.39388 * 119.75778 * 359.72328 * 16 15 14 21 20 C 1.37967 * 119.88016 * 0.02562 * 20 16 15 22 21 C 1.55211 * 104.54551 * 26.90882 * 7 6 5 23 22 C 1.53884 * 107.54621 * 273.17145 * 7 6 5 24 23 C 1.52983 * 109.14837 * 45.95607 * 23 7 6 25 24 C 1.54028 * 113.24321 * 120.71760 * 4 2 1 26 25 H 1.09008 * 109.88853 * 333.49432 * 5 4 2 27 26 H 1.08995 * 109.89700 * 94.53523 * 5 4 2 28 27 H 1.09005 * 109.47529 * 186.45899 * 8 7 6 29 28 H 1.09003 * 109.46737 * 306.45589 * 8 7 6 30 29 H 1.09002 * 109.47076 * 300.00396 * 12 9 8 31 30 H 1.09003 * 109.46770 * 60.00363 * 12 9 8 32 31 H 1.07994 * 119.94041 * 0.02989 * 14 13 12 33 32 H 1.07997 * 120.06443 * 180.23868 * 15 14 13 34 33 H 0.96703 * 113.99455 * 180.02562 * 18 17 16 35 34 H 0.96703 * 113.99380 * 180.02562 * 19 17 16 36 35 H 1.07996 * 120.05767 * 180.02562 * 20 16 15 37 36 H 1.07998 * 119.94529 * 179.97438 * 21 20 16 38 37 H 1.09001 * 111.35785 * 202.23812 * 22 7 6 39 38 H 1.08996 * 111.35430 * 77.46847 * 22 7 6 40 39 H 1.09004 * 109.52881 * 165.86030 * 23 7 6 41 40 H 1.09001 * 109.52869 * 285.99266 * 23 7 6 42 41 H 1.09000 * 109.32994 * 174.91463 * 24 23 7 43 42 H 1.09003 * 109.32429 * 294.38409 * 24 23 7 44 43 H 1.08993 * 109.60319 * 311.69144 * 25 4 2 45 44 H 1.09006 * 109.59350 * 72.15877 * 25 4 2 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 8 0.0000 0.0000 0.0000 2 6 1.2192 0.0000 0.0000 3 8 1.8288 1.0558 0.0000 4 6 1.9727 -1.3052 0.0062 5 6 1.0511 -2.5481 0.0481 6 8 1.7259 -3.5502 0.8187 7 6 3.0144 -3.0549 1.2295 8 6 3.4603 -3.6359 2.5728 9 7 3.6974 -5.0783 2.4279 10 1 2.8457 -5.5311 2.1317 11 1 4.4179 -5.2332 1.7388 12 6 4.1249 -5.6363 3.7179 13 6 4.3687 -7.1159 3.5691 14 6 3.3368 -8.0104 3.7921 15 6 3.5532 -9.3660 3.6526 16 6 4.8171 -9.8344 3.2971 17 8 6.3601 -11.8503 2.7820 18 8 4.0129 -12.2959 3.3665 19 6 5.8542 -8.9291 3.0789 20 6 5.6253 -7.5755 3.2161 21 6 2.8413 -1.5133 1.2800 22 6 4.0121 -3.3641 0.0995 23 6 3.3881 -2.9739 -1.2417 24 6 2.9027 -1.4760 -1.2097 25 1 0.1036 -2.2914 0.5221 26 1 0.8728 -2.9121 -0.9637 27 1 4.3803 -3.1467 2.8929 28 1 2.6819 -3.4686 3.3173 29 1 5.0448 -5.1472 4.0383 30 1 3.3462 -5.4690 4.4621 31 1 2.3592 -7.6467 4.0717 32 1 2.7462 -10.0631 3.8231 33 1 6.4194 -12.8130 2.7117 34 1 4.2654 -13.2220 3.2489 35 1 6.8352 -9.2866 2.8029 36 1 6.4283 -6.8731 3.0477 37 1 3.8007 -1.0031 1.1941 38 1 2.3085 -1.2030 2.1789 39 1 4.9275 -2.7931 0.2553 40 1 4.2430 -4.4294 0.0987 41 1 4.1243 -3.1068 -2.0344 42 1 2.5289 -3.6148 -1.4398 43 1 2.3581 -1.2368 -2.1230 44 1 3.7616 -0.8124 -1.1090 There are 60 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 60 No. of singly occupied orbitals= 1 REFERENCES FOR PARAMETERS IN GAS-PHASE HAMILTONIAN: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) REFERENCE FOR CHARGE MODEL 2: J. Li, J. Xing, C. J. Cramer, and D. G. Truhlar, J. Chem. Phys. 111 (1999) 885. REFERENCE FOR THE PARAMETERIZATION OF THE SM5.42R SOLVATION MODEL: J. Li, T. Zhu, G. D. Hawkins, P. Winget, D. A. Liotard, C. J. Cramer, and D. G. Truhlar, Theor. Chem. Acc. 103 (1999) 9-63 P. Winget, J. D. Thompson C. J. Cramer,and D. G. Truhlar, J. Phys. Chem. B. submitted. CHARGE=0 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300018693551.mol2 45 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Fri Jan 17 2020 01:30:30 Heat of formation + Delta-G solvation = 65.845002 kcal Electronic energy + Delta-G solvation = -27824.793884 eV Core-core repulsion = 23674.885875 eV Total energy + Delta-G solvation = -4149.908009 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 308.173 amu Computer time = 0.91 seconds Orbital eigenvalues (eV) -43.52722 -42.07693 -40.73850 -37.96038 -35.40786 -34.82239 -33.79444 -33.50465 -33.42139 -32.93356 -32.62483 -31.83929 -28.68125 -27.65135 -26.49496 -25.36188 -24.25015 -23.75342 -22.35100 -21.89384 -21.03982 -20.06282 -19.09562 -18.34186 -17.84460 -17.75824 -17.32547 -17.23416 -16.94302 -16.14611 -16.12038 -16.02999 -15.47888 -15.42927 -15.31395 -15.06596 -14.95855 -14.87615 -14.80140 -14.42245 -14.21991 -14.02121 -13.68880 -13.67986 -13.44818 -12.96116 -12.71879 -12.18871 -11.89346 -11.83460 -11.69761 -11.61220 -11.59914 -11.19025 -11.15072 -10.64888 -10.38501 -8.79032 -8.67265 -8.27591 -6.70347 -3.60370 -1.79674 -1.34066 -0.42085 0.93422 1.19301 1.43347 1.58880 1.92001 2.09577 2.15176 2.18304 2.36711 2.40291 2.56109 2.69876 2.73417 2.83466 3.13668 3.23182 3.25775 3.33972 3.40200 3.42034 3.60646 3.64561 3.82542 3.95916 3.97856 4.02858 4.08667 4.21203 4.32275 4.47440 4.66181 4.76968 4.85179 4.93955 4.95081 5.18569 5.31831 5.43125 5.57678 5.69819 5.84118 6.04502 6.23442 9.39607 9.73671 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.682 6.682 2 C 0.511 3.489 3 O -0.680 6.680 4 C -0.148 4.148 5 C 0.071 3.929 6 O -0.389 6.389 7 C 0.065 3.935 8 C 0.015 3.985 9 N -0.510 5.510 10 H 0.436 0.564 11 H 0.426 0.574 12 C 0.046 3.954 13 C -0.158 4.158 14 C -0.049 4.049 15 C -0.106 4.106 16 C 0.325 3.675 17 O -0.640 6.640 18 O -0.637 6.637 19 C -0.107 4.107 20 C -0.052 4.052 21 C -0.110 4.110 22 C -0.133 4.133 23 C -0.126 4.126 24 C -0.099 4.099 25 H 0.092 0.908 26 H 0.073 0.927 27 H 0.146 0.854 28 H 0.143 0.857 29 H 0.148 0.852 30 H 0.149 0.851 31 H 0.172 0.828 32 H 0.180 0.820 33 H 0.345 0.655 34 H 0.346 0.654 35 H 0.180 0.820 36 H 0.170 0.830 37 H 0.092 0.908 38 H 0.081 0.919 39 H 0.084 0.916 40 H 0.051 0.949 41 H 0.069 0.931 42 H 0.072 0.928 43 H 0.070 0.930 44 H 0.071 0.929 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 12.996 -18.461 11.930 25.535 Note: The Mulliken population analysis charges presented below were not used in the solvation calculation but are provided for completeness. The chosen solvation model uses CM2 partial charges for calculating solvation energies. Net atomic charges, atomic populations, and dipole contributions using Mulliken population analysis Atom NO. Type Charge No. of electrons 1 O -0.597 6.597 2 C 0.344 3.656 3 O -0.595 6.595 4 C -0.151 4.151 5 C -0.004 4.004 6 O -0.309 6.309 7 C 0.025 3.975 8 C -0.106 4.106 9 N -0.002 5.002 10 H 0.269 0.731 11 H 0.260 0.740 12 C -0.076 4.076 13 C -0.159 4.159 14 C -0.068 4.068 15 C -0.124 4.124 16 C 0.311 3.689 17 O -0.469 6.469 18 O -0.466 6.466 19 C -0.124 4.124 20 C -0.070 4.070 21 C -0.148 4.148 22 C -0.170 4.170 23 C -0.164 4.164 24 C -0.137 4.137 25 H 0.110 0.890 26 H 0.091 0.909 27 H 0.164 0.836 28 H 0.161 0.839 29 H 0.166 0.834 30 H 0.167 0.833 31 H 0.189 0.811 32 H 0.197 0.803 33 H 0.182 0.818 34 H 0.182 0.818 35 H 0.197 0.803 36 H 0.188 0.812 37 H 0.110 0.890 38 H 0.100 0.900 39 H 0.102 0.898 40 H 0.069 0.931 41 H 0.088 0.912 42 H 0.090 0.910 43 H 0.089 0.911 44 H 0.090 0.910 Dipole moment (debyes) X Y Z Total from point charges 12.498 -16.703 12.384 24.260 hybrid contribution 0.607 -2.683 -0.662 2.830 sum 13.105 -19.386 11.723 26.172 Atomic orbital electron populations 1.90707 1.17376 1.89674 1.61969 1.17575 0.86036 0.84896 0.77059 1.90709 1.73930 1.33138 1.61728 1.24008 0.95908 1.01293 0.93874 1.23321 0.96209 0.85661 0.95217 1.88260 1.28006 1.41851 1.72797 1.23049 0.87439 0.97198 0.89805 1.23938 1.08590 0.75572 1.02533 1.44447 1.21233 1.17405 1.17104 0.73074 0.74046 1.22527 1.08554 0.91452 0.85072 1.19918 0.95182 0.94202 1.06572 1.21237 1.00374 0.88269 0.96891 1.21714 0.97002 0.95063 0.98571 1.29060 0.92039 0.49434 0.98348 1.93430 1.33715 1.24476 1.95291 1.93433 1.33294 1.24654 1.95255 1.21686 1.02396 0.88767 0.99588 1.21191 0.97007 0.91940 0.96908 1.23145 1.01958 0.89385 1.00330 1.22273 0.98710 0.99510 0.96553 1.22357 1.00802 0.98262 0.94946 1.22432 0.99097 0.93825 0.98319 0.89040 0.90903 0.83642 0.83872 0.83431 0.83329 0.81089 0.80282 0.81814 0.81779 0.80329 0.81231 0.88987 0.90047 0.89757 0.93054 0.91226 0.90969 0.91132 0.91041 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 13. Note: The number of geometries may not correspond to the number of cycles due to rejected geometry changes. In the following table subtotal= G_P + SS G_CDS. Atom Chem. CM2 G_P Area Sigma k SS G_CDS Subtotal M number symbol chg. (kcal) (Ang**2) cal/(Ang**2) (kcal) (kcal) value 1 O -0.68 -14.72 16.70 -20.23 -0.34 -15.06 16 2 C 0.51 8.97 7.12 36.01 0.26 9.23 16 3 O -0.68 -14.78 17.96 -20.22 -0.36 -15.14 16 4 C -0.15 -1.04 1.05 -152.81 -0.16 -1.20 16 5 C 0.07 0.28 5.91 38.10 0.23 0.50 16 6 O -0.39 1.42 10.10 -35.23 -0.36 1.07 16 7 C 0.07 -0.50 1.13 -88.99 -0.10 -0.60 16 8 C 0.02 -0.25 5.04 -3.83 -0.02 -0.27 16 9 N -0.51 10.84 1.66 -115.06 -0.19 10.64 16 10 H 0.44 -9.27 8.43 -39.29 -0.33 -9.60 16 11 H 0.43 -9.60 6.70 -39.29 -0.26 -9.87 16 12 C 0.05 -1.01 5.50 -4.98 -0.03 -1.04 16 13 C -0.16 2.88 5.36 -104.53 -0.56 2.32 16 14 C -0.05 0.78 9.68 -39.63 -0.38 0.40 16 15 C -0.11 1.12 9.75 -39.25 -0.38 0.74 16 16 C 0.32 -2.35 9.80 -38.72 -0.38 -2.73 16 17 O -0.64 -1.23 17.25 -57.73 -1.00 -2.23 16 18 O -0.64 -1.29 17.25 -57.73 -1.00 -2.29 16 19 C -0.11 1.16 9.75 -39.25 -0.38 0.78 16 20 C -0.05 0.85 9.68 -39.63 -0.38 0.46 16 21 C -0.11 -0.03 5.27 -24.19 -0.13 -0.15 16 22 C -0.13 1.07 4.98 -26.28 -0.13 0.94 16 23 C -0.13 0.26 5.67 -24.29 -0.14 0.12 16 24 C -0.10 -0.44 5.23 -23.74 -0.12 -0.57 16 25 H 0.09 0.68 7.25 -51.92 -0.38 0.30 16 26 H 0.07 0.29 6.66 -51.93 -0.35 -0.06 16 27 H 0.15 -2.75 8.14 -51.93 -0.42 -3.17 16 28 H 0.14 -2.40 8.14 -51.93 -0.42 -2.83 16 29 H 0.15 -3.51 8.08 -51.93 -0.42 -3.93 16 30 H 0.15 -3.43 8.08 -51.93 -0.42 -3.85 16 31 H 0.17 -3.16 8.06 -52.49 -0.42 -3.59 16 32 H 0.18 -1.66 7.77 -52.49 -0.41 -2.07 16 33 H 0.35 -0.05 8.90 45.56 0.41 0.35 16 34 H 0.35 -0.03 8.90 45.56 0.41 0.37 16 35 H 0.18 -1.74 7.77 -52.49 -0.41 -2.14 16 36 H 0.17 -3.31 8.06 -52.49 -0.42 -3.73 16 37 H 0.09 -0.01 7.79 -51.93 -0.40 -0.42 16 38 H 0.08 0.10 8.14 -51.93 -0.42 -0.32 16 39 H 0.08 -0.73 8.02 -51.93 -0.42 -1.15 16 40 H 0.05 -0.66 6.40 -51.93 -0.33 -0.99 16 41 H 0.07 -0.18 8.14 -51.93 -0.42 -0.61 16 42 H 0.07 -0.10 6.02 -51.93 -0.31 -0.41 16 43 H 0.07 0.49 8.14 -51.93 -0.42 0.07 16 44 H 0.07 0.36 8.01 -51.93 -0.42 -0.05 16 LS Contribution 353.45 15.07 5.33 5.33 Total: 0.00 -48.71 353.45 -7.73 -56.44 By element: Atomic # 1 Polarization: -40.70 SS G_CDS: -7.00 Total: -47.70 kcal Atomic # 6 Polarization: 11.75 SS G_CDS: -2.82 Total: 8.93 kcal Atomic # 7 Polarization: 10.84 SS G_CDS: -0.19 Total: 10.64 kcal Atomic # 8 Polarization: -30.60 SS G_CDS: -3.05 Total: -33.65 kcal Total LS contribution 5.33 Total: 5.33 kcal Total: -48.71 -7.73 -56.44 kcal The number of atoms in the molecule is 44 The average number of expansion shells was 16.00 The maximum number of expansion shells was 16 The minimum number of expansion shells was 16 **** NOTA BENE **** This is the net solvation energy for this exact molecular structure (nuclear and electronic)! The standard-state solvation energy should be obtained as the difference between the heat of formation plus delta-G solvation for the relaxed solvated system and that for the relaxed gas-phase system. REAL300018693551.mol2 45 1SCF run This is a breakdown of the solvation energy calculated without geometric relaxation in solution: (1) E-EN(sol) electronic-nuclear energy of solute 122.286 kcal (2) G-P(sol) polarization free energy of solvation -48.708 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 73.578 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.733 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -56.441 kcal (6) G-S(sol) free energy of system = (1) + (5) 65.845 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.92 seconds